Silicon lattice constant, computed from a potential in your browser

This computes the equilibrium lattice constant of crystalline silicon by minimizing the energy of the diamond conventional cell under the Stillinger-Weber empirical potential. It runs entirely in your browser, with no install and a deterministic result, so you can check a materials calculation before handing a first-principles job to an HPC cluster. GDBS is a bridge to HPC, not a surrogate for it.

Method

An independent Stillinger-Weber (1985) empirical-potential solve is run on the diamond conventional cell. The potential combines a 2-body and a 3-body term, evaluated under periodic minimum-image conventions. The lattice constant is found by scanning the cell parameter over 21 points and taking the parabolic vertex of the energy curve, which locates a real interior minimum of the energy. This gives a0 = 5.4311 A and E_min/atom = -4.336 eV.

Honest scope

This is an empirical-potential lattice constant, the same status as the Argon Lennard-Jones benchmark. First-principles plane-wave DFT for the lattice constant is the HPC handoff and is honestly listed separately in the validation matrix.

Reference

• Stillinger & Weber 1985, Phys. Rev. B 31, 5262
• Kittel, Introduction to Solid State Physics 8th ed., Table 1

Reproduce it

Run the same materials (crystals) solve yourself. It is deterministic and runs in your browser.

Open materials (crystals) in GDBS See the full validation table